PC-Compounds ::= { { id { id cid 63402909 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 41, 10, 4, 5, 6, 10, 7, 16, 17, 8, 18, 19, 11, 20, 21, 9, 22, 23, 12, 24, 25, 13, 14, 26, 27, 28, 29, 15, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 10, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 7668, 10, -4 }, { -3993, 10, -4 }, { -4811, 10, -4 }, { 8026, 10, -4 }, { -13836, 10, -4 }, { -12365, 10, -4 }, { 16789, 10, -4 }, { -18439, 10, -4 }, { 29113, 10, -4 }, { -562, 10, -4 }, { -24963, 10, -4 }, { -2647, 10, -3 }, { 36606, 10, -4 }, { 38656, 10, -4 }, { -3142, 10, -3 }, { 14108, 10, -4 }, { 5247, 10, -4 }, { -8585, 10, -4 }, { -22696, 10, -4 }, { -15029, 10, -4 }, { -5644, 10, -4 }, { 1077, 10, -3 }, { 20148, 10, -4 }, { -9836, 10, -4 }, { -24632, 10, -4 }, { 25466, 10, -4 }, { -22889, 10, -4 }, { -32693, 10, -4 }, { -29123, 10, -4 }, { -20262, 10, -4 }, { -35077, 10, -4 }, { 44916, 10, -4 }, { 29934, 10, -4 }, { 40675, 10, -4 }, { 47542, 10, -4 }, { 33944, 10, -4 }, { 4198, 10, -3 }, { -37938, 10, -4 }, { -2304, 10, -3 }, { -37123, 10, -4 }, { 10373, 10, -4 } }, y { { -2865, 10, -3 }, { -20175, 10, -4 }, { -8522, 10, -4 }, { -1739, 10, -4 }, { 1672, 10, -4 }, { -15243, 10, -4 }, { 5487, 10, -4 }, { 13803, 10, -4 }, { 12763, 10, -4 }, { -19501, 10, -4 }, { -22955, 10, -4 }, { 23533, 10, -4 }, { 20844, 10, -4 }, { 3266, 10, -4 }, { 35415, 10, -4 }, { -9379, 10, -4 }, { 5377, 10, -4 }, { 5266, 10, -4 }, { -3467, 10, -4 }, { -7688, 10, -4 }, { -22243, 10, -4 }, { 12987, 10, -4 }, { -1683, 10, -4 }, { 19147, 10, -4 }, { 10509, 10, -4 }, { 19964, 10, -4 }, { -3075, 10, -3 }, { -16327, 10, -4 }, { -27833, 10, -4 }, { 27148, 10, -4 }, { 18365, 10, -4 }, { 26408, 10, -4 }, { 28078, 10, -4 }, { 14301, 10, -4 }, { 8619, 10, -4 }, { -1239, 10, -4 }, { -4792, 10, -4 }, { 32159, 10, -4 }, { 40994, 10, -4 }, { 42236, 10, -4 }, { -35625, 10, -4 } }, z { { 2195, 10, -4 }, { 19669, 10, -4 }, { -1968, 10, -4 }, { -7734, 10, -4 }, { 5611, 10, -4 }, { -1383, 10, -3 }, { 2635, 10, -4 }, { -2567, 10, -4 }, { -3123, 10, -4 }, { 794, 10, -3 }, { -10036, 10, -4 }, { 6096, 10, -4 }, { 7471, 10, -4 }, { -10364, 10, -4 }, { -1996, 10, -4 }, { -12726, 10, -4 }, { -15605, 10, -4 }, { 14558, 10, -4 }, { 956, 10, -3 }, { -2132, 10, -3 }, { -18968, 10, -4 }, { 788, 10, -3 }, { 10226, 10, -4 }, { -6721, 10, -4 }, { -10981, 10, -4 }, { -10574, 10, -4 }, { -2648, 10, -4 }, { -6051, 10, -4 }, { -18916, 10, -4 }, { 14376, 10, -4 }, { 105, 10, -2 }, { 301, 10, -3 }, { 12272, 10, -4 }, { 15254, 10, -4 }, { -13884, 10, -4 }, { -19149, 10, -4 }, { -3734, 10, -4 }, { -10166, 10, -4 }, { -6298, 10, -4 }, { 4386, 10, -4 }, { 8539, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C7739D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212644, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40706, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10756046 70 17907280062536422735", "12532896 13 18409169900487426036", "13024252 1 11531575182148227175", "13294875 104 18198330759370565824", "14123255 52 18339921502608100325", "14817 1 14328395333636942551", "14943834 7 18266436747030534959", "15490181 7 18340496568774273447", "15534591 1 18408608062803777952", "16945 1 18270951440473710279", "17134986 127 18268709402931116140", "187816 3 17976243948523132751", "20510252 161 18269554016881799240", "20671657 1 18195522584707752720", "21524375 3 18265904566011767157", "23402539 116 17982438592839100406", "23419403 2 17117543809845960767", "23558518 356 18409166644907256740", "305870 269 18190465965091433680", "3060560 45 17551791422158030629", "5939293 188 17329143577181842305", "68419 9 18124563484617217943", "7364860 26 17834117437763825021", "81228 2 18192430989938920968", "81539 233 17971762072972285429" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 553, 10, -2 }, { 388, 10, -2 }, { 126, 10, -2 }, { 459, 10, -2 }, { 111, 10, -2 }, { 22, 10, -2 }, { 51, 10, -1 }, { -95, 10, -2 }, { -358, 10, -2 }, { 35, 10, -2 }, { -2, 10, -2 }, { -7, 10, -1 }, { -22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 553009, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 147, 60, 141, 140, 65, 137, 39, 145, 58, 84, 189, 165, 181, 152, 66, 212, 156, 110, 196, 115, 107, 160, 70, 42, 175, 188, 63, 73, 40, 45, 178, 158, 104, 161, 174, 200, 151, 194, 139, 96, 94, 131, 56, 52, 87, 101, 162, 204, 149, 169, 102, 210, 167, 30, 202, 54, 111, 197, 118, 105, 90, 179, 124, 155, 117, 51, 109, 126, 112, 144, 74, 59, 198, 168, 78, 142, 143, 83, 208, 114, 164, 163, 183, 22, 121, 79, 95, 119, 182, 125, 61, 72, 81, 129, 166, 192, 135, 92, 211, 108, 77, 201, 32, 67, 36, 185, 209, 89, 187, 98, 130, 120, 50, 38, 80, 11, 100, 4, 57, 195, 207, 13, 171, 48, 213, 2, 203, 85, 113, 148, 5, 12, 6, 123, 41, 55, 20, 75, 88, 173, 133, 132, 26, 190, 29, 86, 68, 184, 37, 153, 93, 106, 170, 191, 82, 43, 103, 159, 180, 62, 9, 154, 116, 8, 146, 199, 3, 76, 193, 18, 122, 127, 150, 177, 10, 206, 46, 134, 23, 49, 31, 91, 186, 97, 7, 136, 138, 15, 24, 53, 14, 69, 205, 34, 176, 128, 27, 28, 25, 21, 172, 99, 19, 64, 35, 47, 71, 33, 157, 17, 16, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "10 0.66", "2 -0.57", "3 0.06", "41 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 11 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "3 9 13 14 hydrophobe", "5 3 4 6 7 9 hydrophobe", "5 3 5 6 8 12 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }